Chemoinformaics analysis of Machilin A
Molecular Weight | 326.392 | nRot | 5 |
Heavy Atom Molecular Weight | 304.216 | nRig | 20 |
Exact Molecular Weight | 326.152 | nRing | 4 |
Solubility: LogS | -6.403 | nHRing | 2 |
Solubility: LogP | 5.276 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 51.2774 |
nHD | 0 | BPOL | 29.0146 |
QED | 0.825 |
Synth | 2.986 |
Natural Product Likeliness | 0.301 |
NR-PPAR-gamma | 0 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -5.135 |
MDCK | 0.0000275 |
BBB | 0.108 |
PPB | 0.991823 |
VDSS | 1.671 |
FU | 0.0158335 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.16 |
CYP2c19-inh | 0.979 |
CYP2c19-sub | 0.285 |
CYP2c9-inh | 0.915 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.99 |
CYP2d6-sub | 0.94 |
CYP3a4-inh | 0.987 |
CYP3a4-sub | 0.622 |
CL | 18.991 |
T12 | 0.174 |
hERG | 0.186 |
Ames | 0.073 |
ROA | 0.005 |
SkinSen | 0.787 |
Carcinogencity | 0.933 |
EI | 0.269 |
Respiratory | 0.236 |
NR-Aromatase | 0.142 |
Antiviral | No |
Prediction | 0.732929 |